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Sc3Be7Co2

Alexandria ALEX

Alex-ID: agm025686187 · Space group: R-3m (#166)

Basic Information

Formula
Sc3Be7Co2
Alex-ID
agm025686187
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
143.83
ų
Cell a
4.7564
Å
Cell b
4.7564
Å
Cell c
7.8394
Å
α angle
72.36
°
β angle
107.64
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Be7Co2
Sc
3.00 · 25.0%
Be
7.00 · 58.3%
Co
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1364
eV/atom
Formation energy
-0.1518
eV/atom
Corrected total energy
-61.1474
eV
Raw total energy
-61.1474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
10.9322
Total magnetisation
1.3075
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

ScBe4Co ScBe5 Sc3Co

Computed at

2025-05-15 16:05:14

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm025686187).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm025686187
data_agm025686187
_cell_length_a     4.75644
_cell_length_b     4.75644
_cell_length_c     7.83943
_cell_angle_alpha  72.36370
_cell_angle_beta   107.63630
_cell_angle_gamma  120.04526
_cell_volume       143.82852
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Sc2 Sc 0.14697 0.85303 0.94054 1.00000
  Sc3 Sc 0.85303 0.14697 0.05946 1.00000
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Be2 Be 0.09596 0.42798 0.73983 1.00000
  Be3 Be 0.57202 0.90404 0.73983 1.00000
  Be4 Be 0.57153 0.42847 0.73924 1.00000
  Be5 Be 0.90404 0.57202 0.26017 1.00000
  Be6 Be 0.42847 0.57153 0.26076 1.00000
  Be7 Be 0.42798 0.09596 0.26017 1.00000
  Co1 Co 0.33087 0.66913 0.49367 1.00000
  Co2 Co 0.66913 0.33087 0.50633 1.00000
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